4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid

C12H19NO2 — CID 122683379

IUPAC4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid
SMILESC=C(NCCCC(=O)O)/C(C)=C/C=C\C
InChIInChI=1S/C12H19NO2/c1-4-5-7-10(2)11(3)13-9-6-8-12(14)15/h4-5,7,13H,3,6,8-9H2,1-2H3,(H,14,15)/b5-4-,10-7+
InChIKeyWEGNXSCMTQBLNX-DOIONKORSA-N
MW209.29 g/mol
LogP2.48
Rot. Bonds7

About 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid

4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid (PubChem CID 122683379) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid
PubChem CID122683379
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid
SMILESC=C(NCCCC(=O)O)/C(C)=C/C=C\C
InChIInChI=1S/C12H19NO2/c1-4-5-7-10(2)11(3)13-9-6-8-12(14)15/h4-5,7,13H,3,6,8-9H2,1-2H3,(H,14,15)/b5-4-,10-7+
InChIKeyWEGNXSCMTQBLNX-DOIONKORSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid (CID 122683379) is 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid is C=C(NCCCC(=O)O)/C(C)=C/C=C\C.
What is the InChIKey of 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid?
The InChIKey is WEGNXSCMTQBLNX-DOIONKORSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-5-7-10(2)11(3)13-9-6-8-12(14)15/h4-5,7,13H,3,6,8-9H2,1-2H3,(H,14,15)/b5-4-,10-7+.
What are the key properties of 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid?
4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid is sourced from PubChem (CID 122683379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).